ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C19H22FN5O4 — CID 58216380

IUPACethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N(C)c3cccc(F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22FN5O4/c1-3-29-19(26)13-7-9-24(10-8-13)18-16(25(27)28)17(21-12-22-18)23(2)15-6-4-5-14(20)11-15/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyIFPXFGOTIFCBMM-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.07
Rot. Bonds6

About ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216380) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58216380
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Nameethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N(C)c3cccc(F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22FN5O4/c1-3-29-19(26)13-7-9-24(10-8-13)18-16(25(27)28)17(21-12-22-18)23(2)15-6-4-5-14(20)11-15/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyIFPXFGOTIFCBMM-UHFFFAOYSA-N
XLogP3.07
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 58216380) is ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(N(C)c3cccc(F)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is IFPXFGOTIFCBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-3-29-19(26)13-7-9-24(10-8-13)18-16(25(27)28)17(21-12-22-18)23(2)15-6-4-5-14(20)11-15/h4-6,11-13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).